2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone

C14H14N2O5S — CID 75866642

IUPAC2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CC1C=CS(=O)(=O)C1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H14N2O5S/c17-14(7-10-4-6-22(20,21)9-10)15-5-3-11-1-2-12(16(18)19)8-13(11)15/h1-2,4,6,8,10H,3,5,7,9H2
InChIKeyVCIJWGWIJASWQC-UHFFFAOYSA-N
MW322.34 g/mol
LogP1.43
Rot. Bonds3

About 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone

2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone (PubChem CID 75866642) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
PubChem CID75866642
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CC1C=CS(=O)(=O)C1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H14N2O5S/c17-14(7-10-4-6-22(20,21)9-10)15-5-3-11-1-2-12(16(18)19)8-13(11)15/h1-2,4,6,8,10H,3,5,7,9H2
InChIKeyVCIJWGWIJASWQC-UHFFFAOYSA-N
XLogP1.43
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 55449910
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699459
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
2-(2-fluorophenyl)sulfanyl-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37162610
2-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 17439636
3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37161133
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
2-[[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-propan-2-ylamino]acetamide
CID 38562265
1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119903919
methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate
CID 171647830

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone (CID 75866642) is 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone is O=C(CC1C=CS(=O)(=O)C1)N1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is VCIJWGWIJASWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c17-14(7-10-4-6-22(20,21)9-10)15-5-3-11-1-2-12(16(18)19)8-13(11)15/h1-2,4,6,8,10H,3,5,7,9H2.
What are the key properties of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 322.34 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 75866642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).